MMsINC Database Search


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MMsINC code: MMs00239655

Type: Neutral
Formula: C₁₆H₂₃N₅O₄S

SMILES:

S(CC(=O)NCC1OCCC1)c1nc2N(C)C(=O)N(CC)C(=O)c2n1C

InChI:

InChI=1/C16H23N5O4S/c1-4-21-14(23)12-13(20(3)16(21)24)18-15(19(12)2)26-9-11(22)17-8-10-6-5-7-25-10/h10H,4-9H2,1-3H3,(H,17,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.97714 kcal/mol

Physical Properties
Molecular Weight: 381.457 g/mol	logS: -3.50627	SlogP: 1.1985	Reactive groups: 0

Topological Properties
Globularity: 0.0202399	Sterimol/B1: 2.15579	Sterimol/B2: 4.24559	Sterimol/B3: 4.59256
Sterimol/B4: 5.78144	Sterimol/L: 20.9162

Surface and Volume Properties
Accessible surface: 659.641	Positive charged surface: 510.314	Negative charged surface: 149.326	Volume: 344.625
Hydrophobic surface: 464.588	Hydrophilic surface: 195.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.