MMsINC Database Search


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MMsINC code: MMs03035873

Type: Ionized
Formula: C₁₈H₁₇N₄O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CCN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C18H18N4O5S/c19-28(26,27)13-5-3-12(4-6-13)7-10-20-15(23)8-11-22-17(24)14-2-1-9-21-16(14)18(22)25/h1-6,9H,7-8,10-11H2,(H3,19,20,23,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6786 kcal/mol

Physical Properties
Molecular Weight: 401.423 g/mol	logS: -2.96437	SlogP: 0.39817	Reactive groups: 0

Topological Properties
Globularity: 0.0264068	Sterimol/B1: 2.20807	Sterimol/B2: 3.42784	Sterimol/B3: 4.6685
Sterimol/B4: 4.76563	Sterimol/L: 22.4393

Surface and Volume Properties
Accessible surface: 666.4	Positive charged surface: 357.408	Negative charged surface: 308.992	Volume: 345.125
Hydrophobic surface: 405.772	Hydrophilic surface: 260.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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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Parent related molecule:

MMs03035872
PUBCHEM-ZINC03660497