MMsINC Database Search


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MMsINC code: MMs00429071

Type: Neutral
Formula: C₁₉H₂₀N₄O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CN1c2c(cccc2)C(=O)N(C)C1=O

InChI:

InChI=1/C19H20N4O5S/c1-22-18(25)15-4-2-3-5-16(15)23(19(22)26)12-17(24)21-11-10-13-6-8-14(9-7-13)29(20,27)28/h2-9H,10-12H2,1H3,(H,21,24)(H2,20,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7702 kcal/mol

Physical Properties
Molecular Weight: 416.458 g/mol	logS: -3.95447	SlogP: 0.70487	Reactive groups: 0

Topological Properties
Globularity: 0.0574413	Sterimol/B1: 2.02533	Sterimol/B2: 3.33306	Sterimol/B3: 4.58462
Sterimol/B4: 8.72439	Sterimol/L: 19.3944

Surface and Volume Properties
Accessible surface: 665.71	Positive charged surface: 399.02	Negative charged surface: 266.69	Volume: 361.75
Hydrophobic surface: 427.393	Hydrophilic surface: 238.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00429072
ASINEX-ZINC05000058