MMsINC Database Search


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MMsINC code: MMs01679916

Type: Neutral
Formula: C₁₆H₁₇N₅O₃S₂

SMILES:

S\1NC(SCCC)=N/C/1=N/C(=O)c1cc2NC(=O)C(=O)N(c2cc1)CC

InChI:

InChI=1/C16H17N5O3S2/c1-3-7-25-16-19-15(26-20-16)18-12(22)9-5-6-11-10(8-9)17-13(23)14(24)21(11)4-2/h5-6,8H,3-4,7H2,1-2H3,(H,17,23)(H,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9499 kcal/mol

Physical Properties
Molecular Weight: 391.476 g/mol	logS: -6.15483	SlogP: 2.2384	Reactive groups: 0

Topological Properties
Globularity: 0.0157809	Sterimol/B1: 2.58229	Sterimol/B2: 2.87508	Sterimol/B3: 2.99464
Sterimol/B4: 9.11477	Sterimol/L: 17.0017

Surface and Volume Properties
Accessible surface: 632.925	Positive charged surface: 365.138	Negative charged surface: 267.787	Volume: 336
Hydrophobic surface: 354.504	Hydrophilic surface: 278.421

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: no related molecules available.