MMsINC Database Search


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MMsINC code: MMs02150703

Type: Neutral
Formula: C₁₉H₂₅N₅O₃S

SMILES:

S(=O)(=O)(NC(=O)N1CCN(CC1)c1ncc(cn1)CCC)c1ccc(cc1)C

InChI:

InChI=1/C19H25N5O3S/c1-3-4-16-13-20-18(21-14-16)23-9-11-24(12-10-23)19(25)22-28(26,27)17-7-5-15(2)6-8-17/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6544 kcal/mol

Physical Properties
Molecular Weight: 403.507 g/mol	logS: -4.58531	SlogP: 1.95799	Reactive groups: 0

Topological Properties
Globularity: 0.0812325	Sterimol/B1: 3.6935	Sterimol/B2: 3.78824	Sterimol/B3: 4.62625
Sterimol/B4: 7.82104	Sterimol/L: 17.4143

Surface and Volume Properties
Accessible surface: 683.631	Positive charged surface: 477.452	Negative charged surface: 206.179	Volume: 374.375
Hydrophobic surface: 537.496	Hydrophilic surface: 146.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.